ChemSpider 2D Image | 2-[(2-Methyl-2-propen-1-yl)sulfanyl]-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile | C16H19N3OS

2-[(2-Methyl-2-propen-1-yl)sulfanyl]-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile

  • Molecular FormulaC16H19N3OS
  • Average mass301.407 Da
  • Monoisotopic mass301.124878 Da
  • ChemSpider ID2384170

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(2-Methyl-2-propen-1-yl)sulfanyl]-4-oxo-3-azaspiro[5.5]undec-1-en-1,5-dicarbonitril [German] [ACD/IUPAC Name]
2-[(2-Methyl-2-propen-1-yl)sulfanyl]-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile [ACD/IUPAC Name]
2-[(2-Méthyl-2-propén-1-yl)sulfanyl]-4-oxo-3-azaspiro[5.5]undéc-1-ène-1,5-dicarbonitrile [French] [ACD/IUPAC Name]
3-Azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile, 2-[(2-methyl-2-propen-1-yl)thio]-4-oxo- [ACD/Index Name]
2-((2-methylallyl)thio)-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
2-(2-Methyl-allylsulfanyl)-4-oxo-3-aza-spiro[5.5]undec-1-ene-1,5-dicarbonitrile
2-(2-METHYLPROP-2-ENYLSULFANYL)-4-OXO-3-AZASPIRO[5.5]UNDEC-1-ENE-1,5-DICARBONITRILE
2-[(2-methyl-2-propenyl)sulfanyl]-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
2-[(2-methylprop-2-en-1-yl)sulfanyl]-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
337500-10-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13706638 [DBID]
BAS 01369619 [DBID]
IFLab1_003906 [DBID]
UNM000000603001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.3±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 82.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 102 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 250.0±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.2
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11578 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.169E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -10.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2443
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1020  (months      )
   Biowin4 (Primary Survey Model) :   3.3345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3263
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8273
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  6.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9865 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.208750 E-17 cm3/molecule-sec
      Half-Life =     0.948 Days (at 7E11 mol/cm3)
      Half-Life =     22.754 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.232E+004
      Log Koc:  4.091 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.831 (BCF = 67.79)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.91E+008  hours   (2.462E+007 days)
    Half-Life from Model Lake : 6.447E+009  hours   (2.686E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00107         2.7          1000       
   Water     9.74            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.494           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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